tert-butyl (1S)-5-chloro-1-(2-cyanopropan-2-yl)-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate

C22H29ClN2O3 — CID 58026194

IUPACtert-butyl (1S)-5-chloro-1-(2-cyanopropan-2-yl)-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate
SMILESCc1cc2c(cc1Cl)C1(CCN(C(=O)OC(C)(C)C)CC1)O[C@@H]2C(C)(C)C#N
InChIInChI=1S/C22H29ClN2O3/c1-14-11-15-16(12-17(14)23)22(27-18(15)21(5,6)13-24)7-9-25(10-8-22)19(26)28-20(2,3)4/h11-12,18H,7-10H2,1-6H3/t18-/m0/s1
InChIKeyAZYQGIKRWNCCIU-SFHVURJKSA-N
MW404.94 g/mol
LogP5.50
Rot. Bonds1

About tert-butyl (1S)-5-chloro-1-(2-cyanopropan-2-yl)-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate

tert-butyl (1S)-5-chloro-1-(2-cyanopropan-2-yl)-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate (PubChem CID 58026194) has the molecular formula C22H29ClN2O3 and a molecular weight of 404.94 g/mol. Its IUPAC name is tert-butyl (1S)-5-chloro-1-(2-cyanopropan-2-yl)-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-5-chloro-1-(2-cyanopropan-2-yl)-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate
PubChem CID58026194
Molecular FormulaC22H29ClN2O3
Molecular Weight404.94 g/mol
Exact Mass404.19
IUPAC Nametert-butyl (1S)-5-chloro-1-(2-cyanopropan-2-yl)-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate
SMILESCc1cc2c(cc1Cl)C1(CCN(C(=O)OC(C)(C)C)CC1)O[C@@H]2C(C)(C)C#N
InChIInChI=1S/C22H29ClN2O3/c1-14-11-15-16(12-17(14)23)22(27-18(15)21(5,6)13-24)7-9-25(10-8-22)19(26)28-20(2,3)4/h11-12,18H,7-10H2,1-6H3/t18-/m0/s1
InChIKeyAZYQGIKRWNCCIU-SFHVURJKSA-N
XLogP5.50
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.94
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-(2-cyanopropan-2-yl)-3-fluoro-2-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate
CID 70915961
tert-butyl 5-chloro-1-(hydroxymethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 143445770
tert-butyl (3E)-6-chloro-3-(1-cyanoethylidene)-5-methylspiro[2H-indene-1,4'-piperidine]-1'-carboxylate
CID 58026249
tert-butyl 1-(1-acetamidoethenyl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 89128244
tert-butyl 5-chloro-1-methanimidoylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate
CID 169137990
tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 123559362
tert-butyl 3-chloro-2-methyl-5-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate;ethane
CID 143435682
bis(tert-butyl 1-(2-acetamidopropan-2-yl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate);bis(N-[2-(5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)propan-2-yl]acetamide);dihydrochloride
CID 159483122
5-chloro-6-methyl-1-[2-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbaldehyde
CID 88590235
tert-butyl 7-chloro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate
CID 58137248
tert-butyl 5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-propan-2-ylacetamide
CID 142950902
tert-butyl 4-methyl-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate
CID 172575429

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-5-chloro-1-(2-cyanopropan-2-yl)-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (1S)-5-chloro-1-(2-cyanopropan-2-yl)-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate (CID 58026194) is tert-butyl (1S)-5-chloro-1-(2-cyanopropan-2-yl)-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (1S)-5-chloro-1-(2-cyanopropan-2-yl)-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (1S)-5-chloro-1-(2-cyanopropan-2-yl)-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate is Cc1cc2c(cc1Cl)C1(CCN(C(=O)OC(C)(C)C)CC1)O[C@@H]2C(C)(C)C#N.
What is the InChIKey of tert-butyl (1S)-5-chloro-1-(2-cyanopropan-2-yl)-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate?
The InChIKey is AZYQGIKRWNCCIU-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29ClN2O3/c1-14-11-15-16(12-17(14)23)22(27-18(15)21(5,6)13-24)7-9-25(10-8-22)19(26)28-20(2,3)4/h11-12,18H,7-10H2,1-6H3/t18-/m0/s1.
What are the key properties of tert-butyl (1S)-5-chloro-1-(2-cyanopropan-2-yl)-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate?
tert-butyl (1S)-5-chloro-1-(2-cyanopropan-2-yl)-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate has a molecular weight of 404.94 g/mol, XLogP of 5.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-5-chloro-1-(2-cyanopropan-2-yl)-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 58026194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).